GENERAL INFO

Title: /6H2O/6Agua-BF3/gas CONF98
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498711
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H12BF3O6
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -783.549106707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8966 -0.2618 -3.0605 3.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7337 -50.9603 -62.5306 -7.9095 -0.6635 3.3576

JOB |

Energies

Energy Value Units
SCF Done: -783.549106707 Eh
Zero-point correction 0.164053 Eh
Thermal correction to Energy 0.182496 Eh
Thermal correction to Enthalpy 0.183440 Eh
Thermal correction to Gibbs Free Energy 0.116736 Eh
Sum of electronic and zero-point Energies -783.385053 Eh
Sum of electronic and thermal Energies -783.366611 Eh
Sum of electronic and thermal Enthalpies -783.365667 Eh
Sum of electronic and thermal Free Energies -783.432371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8966 -0.2618 -3.0605 3.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7337 -50.9603 -62.5306 -7.9095 -0.6635 3.3576

JOB |

Energies

Energy Value Units
SCF Done: -783.549106707 Eh

Energy Value Units
HF -783.5491067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8966 -0.2618 -3.0605 3.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7337 -50.9603 -62.5306 -7.9095 -0.6635 3.3576

JOB |

Energies

Energy Value Units
SCF Done: -783.549106707 Eh

Energy Value Units
HF -783.5491067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8966 -0.2618 -3.0605 3.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7337 -50.9603 -62.5306 -7.9095 -0.6635 3.3576

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -783.592225973 Eh

Energy Value Units
HF -783.592226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8226 -0.0260 -2.9839 3.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4221 -50.8477 -61.9223 -7.4477 -0.6167 3.2311

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